ACCESSION: MSBNK-AAFC-AC000529
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: iso-Roridine E
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₈O₈
CH$EXACT_MASS: 514.25667
CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C
CH$IUPAC: InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22+,23+,24+,27+,28+,29-/m0/s1
CH$LINK: INCHIKEY KEEQQEKLEZRLDS-JULYGXFESA-N
CH$LINK: CAS 64726-84-7
CH$LINK: PUBCHEM CID:5458516
CH$LINK: CHEMSPIDER 16737424
CH$LINK: KNAPSACK C00018149

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.78
AC$CHROMATOGRAPHY: NAPS_RTI 1294
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 135.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 537.2453
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0550-2902000000-b6f11c73248afe1ae9f6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0549 C6H7+ 8.4
  81.0704 C6H9+ 6.32
  91.0545 C7H7+ 2.9
  95.0497 C6H7O1+ 5.83
  105.0706 C8H9+ 6.78
  119.0855 C9H11+ -0.34
  131.0855 C10H11+ -0.31
  133.1008 C10H13+ -2.95
  135.0411 C6H8O2Na1+ -4.09
  143.0856 C11H11+ 0.42
  159.1165 C12H15+ -2.16
  177.052 C8H10O3Na1+ -1.21
  231.1382 C15H19O2+ 1.0
  307.1135 C14H20O6Na1+ -5.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.3467 2039.146484375 33
  61.9354 2826.49755859375 46
  79.0542 3226.30517578125 53
  81.0699 6721.69189453125 112
  81.7265 2799.104736328125 46
  91.0542 3158.249755859375 52
  95.0491 6706.84326171875 112
  97.354 2871.9736328125 47
  105.0699 5288.20751953125 88
  119.0855 5378.9921875 90
  131.0855 3883.88232421875 64
  133.1012 3065.663330078125 50
  135.0417 59078.6015625 999
  139.1001 3787.14501953125 63
  143.0855 5068.03564453125 84
  159.1168 4184.08056640625 69
  174.8531 3567.760009765625 59
  177.0522 33782.06640625 570
  231.138 6429.91162109375 107
  307.1152 34573.46875 584
//